3,5-dimethoxy-N-{[1-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)piperidin-3-yl]methyl}benzamide

• ChemBase编号: 782624
• 分子式: C21H28N2O6
• 平均质量: 404.45682
• 单一同位素质量: 404.19473663
• SMILES: C1(=C(OCCO1)C)C(=O)N1CC(CNC(=O)c2cc(cc(c2)OC)OC)CCC1
• Canonical SMILES: COc1cc(OC)cc(c1)C(=O)NCC1CCCN(C1)C(=O)C1=C(C)OCCO1
• InChI: InChI=1S/C21H28N2O6/c1-14-19(29-8-7-28-14)21(25)23-6-4-5-15(13-23)12-22-20(24)16-9-17(26-2)11-18(10-16)27-3/h9-11,15H,4-8,12-13H2,1-3H3,(H,22,24)
• InChIKey: PNRSSVAIYMTVKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethoxy-N-{[1-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)piperidin-3-yl]methyl}benzamide
• IUPAC传统名: 3,5-dimethoxy-N-{[1-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)piperidin-3-yl]methyl}benzamide
• 别名: 3,5-dimethoxy-N-({1-[(3-methyl-5,6-dihydro-1,4-dioxin-2-yl)carbonyl]-3-piperidinyl}methyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.219591
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.26176882
• LogD (pH = 7.4): 0.2617696
• Log P: 0.26176965
• 摩尔折射率: 109.3463 cm^3
• 极化性: 41.25412 Å^3
• 极化表面积: 86.33 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.14
• LOG S: -4.12
• 极化表面积: 86.33 Å^2
• 可自由旋转的化学键: 4